wangqj1 wrote: > Atom O 1 total charge = 7.4091, s, p, d, f = 0.8321 6.5770 000000 > Atom Zn 1 total charge = 5.8953, s, p, d, f = 2.8952 0.0000 3.0001 funny. Could you please provide a test job? P. -- Paolo Giannozzi, Democritos and University of Udine, Italy